Re: [cclib-devel] g09 mocoeffs bug

[Adam T. <ate...@gm...>]

> 
> bz2 seems to work better than the others. What size are we talking
> about for a single point calc? If you have access to Gaussian, maybe
> try "pop=full iop(3/33=1,3/36=-1)" and see if that reduces the file
> size.
> 
> If too big, I'll try and think of some way of getting a test into regression.py.

The file is 265M and the bzip'd file is 39M. This is with the bzip2 default (-9 according to the man page), which I take to mean the "best" compression possible. Also, uncompressing this file takes 45s on my MacBook Pro. How efficient is cclib when parsing bzip'd files?


>> Any thoughts on the best way to fix this bug? Put a conditional on where to split the line depending on the number of basis functions?
> 
> Since we are not 100% sure of the cause, it'd be better if we didn't
> rely on any data apart from this section. I think it should be easy
> enough to do, e.g. find where the 1s ends (do all calculations have a
> 1s on the first line?).

I'd guess that the mocoeffs line always begin with 1s on the first line since it is numbering the basis functions. This is probably the best approach.

Adam